The Determination of Free Energy of Hydration of Water Ions from First Principles.

ABSTRACT: We model the autoionization of water by determining the free energy of hydration of the major intermediate species of water ions. We represent the smallest ions─the hydroxide ion OH^-, the hydronium ion H₃O⁺, and the Zundel ion H₅O₂⁺─by bonded models and the more extended ionic structures by strong nonbonded interactions (e.g., the Eigen H₉O₄⁺ = H₃O⁺ + 3(H₂O) and the Stoyanov H₁₃O₆⁺ = H₅O₂⁺ + 4(H₂O)). Our models are faithful to the precise QM energies and their components to within 1% or less. Using the calculated free energies and atomization energies, we compute the pK_a</

SUBMITTER: Butin O 

PROVIDER: S-EPMC11881599 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature